5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione

C10H12BrF3N2O2S — CID 106480554

IUPAC5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CCOCC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C10H12BrF3N2O2S/c1-17-4-6-8(11)9(19)16-7(15-6)2-3-18-5-10(12,13)14/h2-5H2,1H3,(H,15,16,19)
InChIKeySHDZIHNTIBHKRQ-UHFFFAOYSA-N
MW361.18 g/mol
LogP3.17
Rot. Bonds6

About 5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione

5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione (PubChem CID 106480554) has the molecular formula C10H12BrF3N2O2S and a molecular weight of 361.18 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
PubChem CID106480554
Molecular FormulaC10H12BrF3N2O2S
Molecular Weight361.18 g/mol
Exact Mass359.98
IUPAC Name5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CCOCC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C10H12BrF3N2O2S/c1-17-4-6-8(11)9(19)16-7(15-6)2-3-18-5-10(12,13)14/h2-5H2,1H3,(H,15,16,19)
InChIKeySHDZIHNTIBHKRQ-UHFFFAOYSA-N
XLogP3.17
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477630
5-bromo-6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479029
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479030
5-bromo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106479082
5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106479121
5-bromo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106480536
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480555
5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106480608
6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 113839259
5-bromo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 113839676
5-bromo-6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 113839689
5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480512

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione (CID 106480554) is 5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione is COCc1[nH]c(CCOCC(F)(F)F)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
The InChIKey is SHDZIHNTIBHKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O2S/c1-17-4-6-8(11)9(19)16-7(15-6)2-3-18-5-10(12,13)14/h2-5H2,1H3,(H,15,16,19).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione has a molecular weight of 361.18 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).